ArticleThe journal of physical chemistry. A2023
Size-Reduced Basis Set Calculation of Accurate Isotropic Nuclear Magnetic Shieldings Using CTOCD-GRRO and GPRO Methods in Amino Acids and Oligopeptides.
Article in The journal of physical chemistry. A, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Discovery of benzyl carbamate inhibitors of coronavirus MJournal of enzyme inhibition and medicinal chemistry · 2025Article
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4 authors.
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Abstract
The origin-independent magnetically induced CTOCD-GRRO and -GPRO (after continuous transformation of the origin of the current density-gradient of ρ and gradient of a power of ρ) current densities are shown to vary linearly with respect to their own defining α and β parameters. The same is reflected in the connected magnetic properties, in particular the magnetic shielding. This is exploited to find values for α and β that, using small basis sets, provide isotropic nuclear magnetic shieldings matching an accurate prediction, chosen as the complete basis set limit. An application to the 20 naturally occurring amino acids shows that different nuclei require different values of the parameters, which have been determined at the BHandHLYP/6-31+G(d,p) level with or without consideration of diversified chemical environments. Using CTOCD-GRRO and -GPRO methods, equipped with the optimized parameters at this low-cost level of calculation,
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